ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate

C32H35N3O4 — CID 102016203

IUPACethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C32H35N3O4/c1-5-39-31(37)22(2)21-27(33-28(24-15-9-6-10-16-24)25-17-11-7-12-18-25)30(36)35-29(23(3)34(4)32(35)38)26-19-13-8-14-20-26/h6-20,22-23,27,29H,5,21H2,1-4H3/t22?,23-,27-,29-/m0/s1
InChIKeyNQDQHFPUKPLRBW-SFJLQABCSA-N
MW525.65 g/mol
LogP5.51
Rot. Bonds9

About ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate

ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate (PubChem CID 102016203) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate
PubChem CID102016203
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Nameethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C32H35N3O4/c1-5-39-31(37)22(2)21-27(33-28(24-15-9-6-10-16-24)25-17-11-7-12-18-25)30(36)35-29(23(3)34(4)32(35)38)26-19-13-8-14-20-26/h6-20,22-23,27,29H,5,21H2,1-4H3/t22?,23-,27-,29-/m0/s1
InChIKeyNQDQHFPUKPLRBW-SFJLQABCSA-N
XLogP5.51
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-1,5-dimethyl-3-[(2S)-2-methylpentanoyl]-4-phenylimidazolidin-2-one
CID 11098197
(4S,5R)-1-(2-bromopropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11110159
(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
(4S,5R)-1-[(2S)-2-amino-5-methylhex-4-enoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10686826
(4S,5R)-1-[(2R)-2-(benzylamino)butanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11024926
[[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-phenylmethylidene]chromium
CID 10961201
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112774
(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 139179430
N-[(1R,2R)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidine-1-carbonyl]-2-methyl-1-phenylhexyl]benzamide
CID 24805683
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate?
The IUPAC name of ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate (CID 102016203) is ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate.
What is the SMILES notation for ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate?
The canonical SMILES for ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate is CCOC(=O)C(C)C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate?
The InChIKey is NQDQHFPUKPLRBW-SFJLQABCSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-5-39-31(37)22(2)21-27(33-28(24-15-9-6-10-16-24)25-17-11-7-12-18-25)30(36)35-29(23(3)34(4)32(35)38)26-19-13-8-14-20-26/h6-20,22-23,27,29H,5,21H2,1-4H3/t22?,23-,27-,29-/m0/s1.
What are the key properties of ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate?
ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate has a molecular weight of 525.65 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(benzhydrylideneamino)-5-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-methyl-5-oxopentanoate is sourced from PubChem (CID 102016203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).